Computational Free Energy Methods for Ascertaining Ligand Interaction with Metabolizing Enzymes
Mark J. Williamson · Methods and principles in medicinal chemistry · 2014
A review of studies that investigate ligand binding of metabolizing enzymes, using contemporary computation free energy methods, is carried out. Enumeration and explanation of the various computational methodologies is given, within the context of statistical mechanics. Specific application of these methods to cytochrome P450 isoforms is reviewed and contrasted.